香豆素的13C交叉极化魔角旋转核磁共振（13C CP MAS NMR）及 gauge-including atomic orbitals coupled Hartree-Fock（GIAO-CHF）计算

13C CP MAS NMR and GIAO-CHF calculations of coumarins.

作者信息

Zolek Teresa, Paradowska Katarzyna, Wawer Iwona

机构信息

Department of Physical Chemistry, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1, 02-097 Warsaw, Poland.

出版信息

Solid State Nucl Magn Reson. 2003 Feb-Mar;23(1-2):77-87. doi: 10.1016/S0926-2040(02)00018-8.

DOI:10.1016/S0926-2040(02)00018-8

PMID:12633833

Abstract

13C cross-polarization magic-angle spinning NMR spectra were recorded for a series of solid coumarins. Ab initio calculations of shielding constants were performed with the use of GIAO-CHF method. The combined CPMAS NMR and theoretical approach was successful in characterizing solid-state conformations of coumarins; a relationship sigma (ppm) = -1.032 xdelta + 205.28 (R(2) = 0.9845) can be used to obtain structural information for coumarins, for which solid-state NMR or crystal structure data are not available.

摘要

记录了一系列固态香豆素的13C交叉极化魔角旋转核磁共振光谱。使用GIAO-CHF方法进行屏蔽常数的从头算。结合CPMAS NMR和理论方法成功地表征了香豆素的固态构象；关系式σ(ppm)= -1.032×δ + 205.28 (R2 = 0.9845)可用于获取香豆素的结构信息，对于这些香豆素，没有固态NMR或晶体结构数据。